5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 419753
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H18N6O2S/c1-22-10-19-21-15(22)11-4-6-23(7-5-11)17(25)12-9-18-14(20-16(12)24)13-3-2-8-26-13/h2-3,8-11H,4-7H2,1H3,(H,18,20,24)
• InChIKey: ZLTFJKDPQJDUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.667962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6774648
• LogD (pH = 7.4): 1.6774001
• Log P: 1.6776298
• 摩尔折射率: 110.4941 cm^3
• 极化性: 36.772133 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3